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Träfflista för sökning "WFRF:(Lee T.J.) srt2:(2000-2004)"

Sökning: WFRF:(Lee T.J.) > (2000-2004)

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2.
  • Lee, T J, et al. (författare)
  • An accurate quartic force field and fundamental frequencies for the ozonide anion.
  • 2003
  • Ingår i: Collection of Czechoslovak Chemical Communications. - : Institute of Organic Chemistry & Biochemistry. - 2192-6506 .- 0010-0765 .- 1212-6950. ; 68:1, s. 189-201
  • Tidskriftsartikel (refereegranskat)abstract
    • The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, n3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymmetric stretch exhibits a significant matrix shift in the matrix isolation experiments and that the matrix environment is not representative of the gas-phase environment for ozonide anion. It is hoped that the theoretical data provided here will aid in the interpretation of future high-resolution gas-phase experiments.
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3.
  • Yu, C. H., et al. (författare)
  • Superdeformed and Highly Deformed Bands in 65Zn and Neutron-proton Interactions in Zn Isotopes
  • 2000
  • Ingår i: Physical Review C (Nuclear Physics). - 0556-2813. ; 62:4
  • Tidskriftsartikel (refereegranskat)abstract
    • Superdeformed and highly deformed rotational bands were established in Zn-65 using the Ca-40(Si-29,4p)Zn-65 reaction, and averaged quadrupole moments were measured for two of these bands. The configurations of these bands were assigned based on Hartree-Fock calculations. One of the three bands exhibits at low (h) over bar omega a rise in the J((2)) dynamic moments of inertia that is similar to the alignment gain observed in Zn-60. A comparison of the rotational band configurations and their J((2)) moments of inertia for light Zn isotopes suggests that the rise in J((2)) is most likely caused by np interactions associated with the valence protons and neutrons occupying the g(9/2) intruder orbits.
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